MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs01055306

Type: Neutral
Formula: C₁₈H₂₃N₃O₄S

SMILES:

S(=O)(=O)(N1CCCCC1)c1cc([nH]c1)C(=O)Nc1cc(ccc1OC)C

InChI:

InChI=1/C18H23N3O4S/c1-13-6-7-17(25-2)15(10-13)20-18(22)16-11-14(12-19-16)26(23,24)21-8-4-3-5-9-21/h6-7,10-12,19H,3-5,8-9H2,1-2H3,(H,20,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.1612 kcal/mol

Physical Properties
Molecular Weight: 377.465 g/mol	logS: -3.14302	SlogP: 2.75862	Reactive groups: 0

Topological Properties
Globularity: 0.0523211	Sterimol/B1: 1.98876	Sterimol/B2: 3.82505	Sterimol/B3: 4.46871
Sterimol/B4: 8.83656	Sterimol/L: 18.0795

Surface and Volume Properties
Accessible surface: 636.1	Positive charged surface: 429.037	Negative charged surface: 207.063	Volume: 345.375
Hydrophobic surface: 493.758	Hydrophilic surface: 142.342

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.